Found 66 hits with Last Name = 'timple' and Initial = 'n' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50401333
(CHEMBL1230584)Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| MMDB Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM20800
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Endoplasmin
(Homo sapiens (Human)) | BDBM50401333
(CHEMBL1230584)Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity at Grp94 incubated for 16 hrs by fluorescence polarization competition assay |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Heat shock protein 75 kDa, mitochondrial
(Homo sapiens (Human)) | BDBM50401333
(CHEMBL1230584)Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 255 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity at TRAP1 incubated for 16 hrs by fluorescence polarization competition assay |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50401335
(CHEMBL2205798)Show SMILES COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C18H18ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,6,9H2,1-3H3,(H2,20,22,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 using a fluorescent probe 7-methoxy-4-trifluoromethylcoumarin |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50401336
(CHEMBL2205245)Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50401333
(CHEMBL1230584)Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| MMDB Article PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50401334
(CHEMBL2205799)Show SMILES COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C19H20ClN5O2/c1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50378702
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1 Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352202
(CHEMBL1825101)Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50401332
(CHEMBL2205800)Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352200
(CHEMBL1825100)Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352208
(CHEMBL1825090)Show SMILES CS(=O)(=O)N(CCCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C26H37N7O3S/c1-37(34,35)32(14-6-13-31-15-17-36-18-16-31)23-11-9-22(10-12-23)29-26-27-19-21-20-28-33(25(21)30-26)24-7-4-2-3-5-8-24/h9-12,19-20,24H,2-8,13-18H2,1H3,(H,27,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352209
(CHEMBL1825092)Show SMILES CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O Show InChI InChI=1S/C22H30N6O2S/c1-16(2)28(31(3,29)30)20-12-10-18(11-13-20)25-22-23-14-17-15-24-27(21(17)26-22)19-8-6-4-5-7-9-19/h10-16,19H,4-9H2,1-3H3,(H,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352208
(CHEMBL1825090)Show SMILES CS(=O)(=O)N(CCCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C26H37N7O3S/c1-37(34,35)32(14-6-13-31-15-17-36-18-16-31)23-11-9-22(10-12-23)29-26-27-19-21-20-28-33(25(21)30-26)24-7-4-2-3-5-8-24/h9-12,19-20,24H,2-8,13-18H2,1H3,(H,27,29,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352212
(CHEMBL1821761)Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C21H28N6O3S/c1-31(29,30)26(12-13-28)18-10-8-17(9-11-18)24-21-22-14-16-15-23-27(20(16)25-21)19-6-4-2-3-5-7-19/h8-11,14-15,19,28H,2-7,12-13H2,1H3,(H,22,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352215
(CHEMBL1825093)Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C21H29N7O2S/c1-31(29,30)27(13-12-22)18-10-8-17(9-11-18)25-21-23-14-16-15-24-28(20(16)26-21)19-6-4-2-3-5-7-19/h8-11,14-15,19H,2-7,12-13,22H2,1H3,(H,23,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM20800
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50401337
(CHEMBL2205244)Show SMILES COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90alpha |
J Med Chem 55: 7786-95 (2012)
Article DOI: 10.1021/jm300810x BindingDB Entry DOI: 10.7270/Q2V125Z3 |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352210
(CHEMBL1825091)Show SMILES CS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C22H30N6O3S/c1-32(30,31)27(13-6-14-29)19-11-9-18(10-12-19)25-22-23-15-17-16-24-28(21(17)26-22)20-7-4-2-3-5-8-20/h9-12,15-16,20,29H,2-8,13-14H2,1H3,(H,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352211
(CHEMBL1825095)Show SMILES CS(=O)(=O)N(CCCN1CCCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C27H39N7O2S/c1-37(35,36)33(19-9-18-32-16-7-4-8-17-32)24-14-12-23(13-15-24)30-27-28-20-22-21-29-34(26(22)31-27)25-10-5-2-3-6-11-25/h12-15,20-21,25H,2-11,16-19H2,1H3,(H,28,30,31) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352210
(CHEMBL1825091)Show SMILES CS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C22H30N6O3S/c1-32(30,31)27(13-6-14-29)19-11-9-18(10-12-19)25-22-23-15-17-16-24-28(21(17)26-22)20-7-4-2-3-5-8-20/h9-12,15-16,20,29H,2-8,13-14H2,1H3,(H,23,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352205
(CHEMBL1825096)Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352211
(CHEMBL1825095)Show SMILES CS(=O)(=O)N(CCCN1CCCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C27H39N7O2S/c1-37(35,36)33(19-9-18-32-16-7-4-8-17-32)24-14-12-23(13-15-24)30-27-28-20-22-21-29-34(26(22)31-27)25-10-5-2-3-6-11-25/h12-15,20-21,25H,2-11,16-19H2,1H3,(H,28,30,31) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352203
(CHEMBL1825099)Show SMILES CN(C)CCN(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1)S(C)(=O)=O Show InChI InChI=1S/C22H32N8O2S/c1-28(2)12-13-29(33(3,31)32)20-11-10-18(16-23-20)26-22-24-14-17-15-25-30(21(17)27-22)19-8-6-4-5-7-9-19/h10-11,14-16,19H,4-9,12-13H2,1-3H3,(H,24,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352204
(CHEMBL1825098)Show SMILES CS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C24H34N8O2S/c1-35(33,34)31(15-14-30-12-6-7-13-30)22-11-10-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-8-4-2-3-5-9-21/h10-11,16-18,21H,2-9,12-15H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352212
(CHEMBL1821761)Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C21H28N6O3S/c1-31(29,30)26(12-13-28)18-10-8-17(9-11-18)24-21-22-14-16-15-23-27(20(16)25-21)19-6-4-2-3-5-7-19/h8-11,14-15,19,28H,2-7,12-13H2,1H3,(H,22,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352214
(CHEMBL1825102)Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C24H28N8O2S/c1-35(33,34)31(17-18-10-12-25-13-11-18)22-9-8-20(16-26-22)29-24-27-14-19-15-28-32(23(19)30-24)21-6-4-2-3-5-7-21/h8-16,21H,2-7,17H2,1H3,(H,27,29,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352205
(CHEMBL1825096)Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352215
(CHEMBL1825093)Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C21H29N7O2S/c1-31(29,30)27(13-12-22)18-10-8-17(9-11-18)25-21-23-14-16-15-24-28(20(16)26-21)19-6-4-2-3-5-7-19/h8-11,14-15,19H,2-7,12-13,22H2,1H3,(H,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352213
(CHEMBL1825094)Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H29N7O2S/c1-35(33,34)31(18-19-12-14-26-15-13-19)22-10-8-21(9-11-22)29-25-27-16-20-17-28-32(24(20)30-25)23-6-4-2-3-5-7-23/h8-17,23H,2-7,18H2,1H3,(H,27,29,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352213
(CHEMBL1825094)Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H29N7O2S/c1-35(33,34)31(18-19-12-14-26-15-13-19)22-10-8-21(9-11-22)29-25-27-16-20-17-28-32(24(20)30-25)23-6-4-2-3-5-7-23/h8-17,23H,2-7,18H2,1H3,(H,27,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352201
(CHEMBL1825097)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C24H34N8O3S/c1-36(33,34)31(11-10-30-12-14-35-15-13-30)22-9-8-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-6-4-2-3-5-7-21/h8-9,16-18,21H,2-7,10-15H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxy-4(trifluoromethyl)-coumarin |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxyquinoline |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352209
(CHEMBL1825092)Show SMILES CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O Show InChI InChI=1S/C22H30N6O2S/c1-16(2)28(31(3,29)30)20-12-10-18(11-13-20)25-22-23-14-17-15-24-27(21(17)26-22)19-8-6-4-5-7-9-19/h10-16,19H,4-9H2,1-3H3,(H,23,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352214
(CHEMBL1825102)Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C24H28N8O2S/c1-35(33,34)31(17-18-10-12-25-13-11-18)22-9-8-20(16-26-22)29-24-27-14-19-15-28-32(23(19)30-24)21-6-4-2-3-5-7-21/h8-16,21H,2-7,17H2,1H3,(H,27,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352200
(CHEMBL1825100)Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352201
(CHEMBL1825097)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C24H34N8O3S/c1-36(33,34)31(11-10-30-12-14-35-15-13-30)22-9-8-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-6-4-2-3-5-7-21/h8-9,16-18,21H,2-7,10-15H2,1H3,(H,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352202
(CHEMBL1825101)Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352203
(CHEMBL1825099)Show SMILES CN(C)CCN(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1)S(C)(=O)=O Show InChI InChI=1S/C22H32N8O2S/c1-28(2)12-13-29(33(3,31)32)20-11-10-18(16-23-20)26-22-24-14-17-15-25-30(21(17)27-22)19-8-6-4-5-7-9-19/h10-11,14-16,19H,4-9,12-13H2,1-3H3,(H,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50352204
(CHEMBL1825098)Show SMILES CS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C24H34N8O2S/c1-35(33,34)31(15-14-30-12-6-7-13-30)22-11-10-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-8-4-2-3-5-9-21/h10-11,16-18,21H,2-9,12-15H2,1H3,(H,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 using a fluorescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4methylcoumarin |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50352205
(CHEMBL1825096)Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 using a fluorescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4methylcoumarin |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50352206
(CHEMBL1825089)Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM50352207
(CHEMBL1825103)Show SMILES CS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)nc1)S(C)(=O)=O Show InChI InChI=1S/C19H25N7O4S2/c1-31(27,28)26(32(2,29)30)16-9-10-17(20-13-16)23-19-21-11-14-12-22-25(18(14)24-19)15-7-5-3-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H,20,21,23,24) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay |
Bioorg Med Chem Lett 21: 5633-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.129 BindingDB Entry DOI: 10.7270/Q2HM58VW |
More data for this Ligand-Target Pair | |